2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide

C22H35ClN6O2S — CID 5233996

IUPAC2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCC(C)CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCN3CCCC3)n2)CC1C
InChIInChI=1S/C22H35ClN6O2S/c1-16(2)12-21(31)29-11-10-28(14-17(29)3)19-13-18(23)25-22(26-19)32-15-20(30)24-6-9-27-7-4-5-8-27/h13,16-17H,4-12,14-15H2,1-3H3,(H,24,30)
InChIKeyXSHYFEUEDUVUGI-UHFFFAOYSA-N
MW483.08 g/mol
LogP2.52
Rot. Bonds9

About 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 5233996) has the molecular formula C22H35ClN6O2S and a molecular weight of 483.08 g/mol. Its IUPAC name is 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID5233996
Molecular FormulaC22H35ClN6O2S
Molecular Weight483.08 g/mol
Exact Mass482.22
IUPAC Name2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCC(C)CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCN3CCCC3)n2)CC1C
InChIInChI=1S/C22H35ClN6O2S/c1-16(2)12-21(31)29-11-10-28(14-17(29)3)19-13-18(23)25-22(26-19)32-15-20(30)24-6-9-27-7-4-5-8-27/h13,16-17H,4-12,14-15H2,1-3H3,(H,24,30)
InChIKeyXSHYFEUEDUVUGI-UHFFFAOYSA-N
XLogP2.52
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.08
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 3892046
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 4308670
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259
2-[4-chloro-6-[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetic acid
CID 1067567
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 3889884
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 7265319
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 5094697
4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 4286423
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3721243
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 4010732
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 4535045

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 5233996) is 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide is CC(C)CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCN3CCCC3)n2)CC1C.
What is the InChIKey of 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is XSHYFEUEDUVUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN6O2S/c1-16(2)12-21(31)29-11-10-28(14-17(29)3)19-13-18(23)25-22(26-19)32-15-20(30)24-6-9-27-7-4-5-8-27/h13,16-17H,4-12,14-15H2,1-3H3,(H,24,30).
What are the key properties of 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 483.08 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 5233996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).